Gaussian 16 GINC-DEV1 QSB14101 iodobenzene ES64L-G16RevC.01 30-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 (5D, 7F) def2SVP RMN15L def2SVP FOpt #p gfinput gfprint scf(maxcyc=500,XQC) nosymm mn15l/def2svp opt freq=noraman 198.96867 0 1 AuxInfo=1/0/N:5,4,6,3,1,2,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;/rC:;;;;;;;;;;;; g16 Output=PhI.log nprocshared=40 mem=180GB chk=PhI #p gfinput gfprint scf(maxcyc=500,XQC) nosymm mn15l/def2svp opt freq=n 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-72/1,2,3 4//1 5/5=2,7=500,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-72/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=500,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 iodobenzene 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 7 3 12 4 8 5 9 6 10 11 1.3952 1.3948 1.0996 1.3947 2.1 1.3954 1.0997 1.3948 1.0997 1.3951 1.0998 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.008 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 6 6 7 7 2 2 7 7 1 1 12 12 2 2 8 8 3 3 9 9 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 12 3 12 5 11 5 11 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9995 -179.9563 0.0311 -0.0376 179.9881 179.975 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 12 1.00e+00 60 F IExCor= 7151 DFT=T Ex+Corr=MN15L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02152 0.02153 0.02154 0.02155 0.02155 0.02155 0.02156 0.02156 0.02157 0.14772 0.15991 0.15999 0.16000 0.16000 0.16177 0.20782 0.22000 0.22342 0.25000 0.33454 0.33711 0.33721 0.33722 0.33744 0.42187 0.42458 0.45858 0.46450 0.46467 0.50424 -2.99784957e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.65711 2.65595 2.08237 2.65705 4.00186 2.65615 2.08240 2.65526 2.08350 2.65549 2.08254 2.08351 2.07962 2.10044 2.10313 2.11187 2.08537 2.08594 2.07964 2.10060 2.10295 2.10267 2.08197 2.09854 2.08986 2.09676 2.09656 2.10271 2.08206 2.09841 0.00005 3.14154 -3.14155 -0.00006 0.00002 3.14158 -3.14157 -0.00001 -0.00008 3.14155 -3.14157 0.00006 0.00004 -3.14157 -3.14159 -0.00002 0.00003 3.14159 -3.14154 0.00002 -0.00006 3.14156 3.14156 0.00000 -0.00025 0.00000 -0.00015 -0.00022 0.00042 -0.00003 -0.00015 -0.00027 0.00004 -0.00031 -0.00007 0.00003 -0.00015 0.00003 0.00011 0.00019 -0.00009 -0.00010 -0.00015 0.00002 0.00013 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00025 -0.00010 -0.00009 -0.00024 -0.00037 -0.00011 -0.00008 -0.00017 0.00000 -0.00019 -0.00006 0.00000 -0.00018 0.00003 0.00015 0.00027 -0.00013 -0.00013 -0.00019 0.00002 0.00016 0.00007 -0.00010 0.00003 -0.00003 0.00001 0.00002 0.00006 -0.00010 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00041 0.00011 -0.00044 -0.00033 0.00347 0.00003 -0.00044 -0.00051 0.00013 -0.00061 -0.00019 0.00013 -0.00066 0.00007 0.00059 0.00085 -0.00040 -0.00045 -0.00067 0.00000 0.00067 0.00019 -0.00019 -0.00000 0.00011 -0.00009 -0.00002 0.00018 -0.00027 0.00008 -0.00007 0.00009 -0.00008 0.00008 -0.00004 0.00002 -0.00003 0.00002 0.00012 0.00007 -0.00004 -0.00009 -0.00006 -0.00003 -0.00001 0.00002 -0.00005 0.00001 -0.00007 -0.00001 0.00010 0.00004 0.00003 -0.00002 -0.00066 0.00001 -0.00052 -0.00057 0.00309 -0.00008 -0.00052 -0.00069 0.00014 -0.00079 -0.00025 0.00013 -0.00085 0.00010 0.00074 0.00111 -0.00053 -0.00058 -0.00086 0.00003 0.00083 0.00026 -0.00029 0.00003 0.00008 -0.00007 -0.00001 0.00025 -0.00037 0.00012 -0.00006 0.00008 -0.00006 0.00007 -0.00003 0.00001 -0.00003 0.00001 0.00010 0.00006 -0.00004 -0.00008 -0.00005 -0.00002 -0.00001 0.00002 -0.00004 0.00001 -0.00006 -0.00002 0.00008 0.00004 0.00003 -0.00001 2.65645 2.65596 2.08185 2.65648 4.00496 2.65607 2.08188 2.65457 2.08364 2.65470 2.08229 2.08364 2.07877 2.10055 2.10387 2.11299 2.08484 2.08536 2.07878 2.10063 2.10378 2.10293 2.08169 2.09857 2.08994 2.09669 2.09656 2.10296 2.08169 2.09853 -0.00001 -3.14157 3.14158 0.00002 -0.00001 -3.14159 3.14159 0.00001 0.00002 -3.14158 3.14158 -0.00002 -0.00001 3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000109 0.001548 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.498939e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 7 3 12 4 8 5 9 6 10 11 1.4061 1.4055 1.1019 1.406 2.1177 1.4056 1.102 1.4051 1.1025 1.4052 1.102 1.1025 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 119.1532 120.3465 120.5003 121.0015 119.4829 119.5157 119.1544 120.3555 120.4901 120.4742 119.2883 120.2375 119.74 120.1358 120.1243 120.4767 119.2933 120.23 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 6 7 7 2 2 7 7 1 1 12 12 2 2 8 8 3 3 9 9 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 12 3 12 5 11 5 11 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 0.0029 -180.0031 180.0027 -0.0032 0.0013 -180.0005 180.0015 -0.0003 -0.0047 -180.0026 180.0012 0.0033 0.0024 180.0011 180.0003 -0.001 0.0017 -180.0002 180.003 0.0011 -0.0036 -180.0018 -180.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 198.96867 AuxInfo=1/0/N:5,4,6,3,1,2,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;/rC:;;;;;;;;;;;; 0.000000 1.395160 0.000000 2.416205 1.394712 0.000000 2.790065 2.416260 1.395427 0.000000 2.416183 2.789946 2.416356 1.394825 0.000000 1.394829 2.416183 2.790080 2.416236 1.395138 0.000000 1.099610 2.165553 3.412986 3.889675 3.413102 2.165331 0.000000 3.413229 2.165375 1.099680 2.165806 3.413209 3.889760 4.320860 0.000000 3.889745 3.413024 2.165678 1.099680 2.165606 3.413344 4.989355 2.494678 0.000000 3.413055 3.889707 3.413506 2.165528 1.099761 2.165516 4.320781 4.321228 2.495147 0.000000 2.165365 3.413128 3.889684 3.412999 2.165471 1.099604 2.494641 4.989364 4.320988 2.494420 0.000000 3.047065 2.100000 3.047138 4.363363 4.889946 4.362838 3.117216 3.117849 5.211383 5.989707 5.210984 0.000000 5.6864693 0.7442488 0.6581144 -10.15608 -6.78453 -4.82088 -4.80236 -4.80206 -1.86851 -1.86353 -1.86347 -1.84938 -1.84937 -0.86779 -0.76182 -0.75023 -0.66612 -0.60234 -0.58016 -0.50374 -0.44817 -0.43663 -0.41159 -0.38999 -0.37244 -0.33297 -0.32030 -0.28079 -0.25253 -0.24294 -0.22050 -0.04278 -0.03664 -0.03590 0.06193 0.09400 0.11560 0.12876 0.13948 0.14553 0.23886 0.23906 0.27769 0.28039 0.29717 0.36353 0.37008 0.38091 0.40812 0.40829 0.41482 0.42189 0.42485 0.42787 0.43958 0.47861 0.48974 0.49998 0.50809 0.57305 0.57601 0.60909 0.61574 0.64894 0.65466 0.68121 0.68784 0.68904 0.70364 0.71543 0.75974 0.76663 0.76764 0.78366 0.80228 0.86459 0.91517 0.92770 1.00037 1.10438 1.13206 1.18621 1.22345 1.25928 1.29211 1.31463 1.33668 1.34791 1.48715 1.57022 1.70331 1.71085 1.77686 1.78052 1.79224 1.80152 1.81591 1.85986 1.87367 1.91349 1.94582 2.00588 2.05340 2.08295 2.08501 2.10283 2.19642 2.23525 2.24298 2.29966 2.36455 2.37618 2.39304 2.44040 2.45321 2.45734 2.64620 2.71643 2.74104 2.75601 2.92921 2.93430 2.94303 2.99679 3.03961 3.19125 3.28650 3.35712 3.77770 18.68541 18.87111 19.29646 56.40969 -0.6926 1.2002 -0.0002 1.3857 -50.6991 -54.5485 -67.1971 -7.9112 0.0056 -0.0071 6.7825 2.9330 -9.7155 -7.9112 0.0056 -0.0071 862.0127 -181.9619 -0.1377 292.0286 -12.8497 -0.0980 361.4475 -80.6449 -0.0615 0.0419 -9894.8337 -1480.0436 -83.9850 916.2952 0.8754 1188.0586 0.2025 0.4402 0.3807 -1901.6953 -2070.4198 -323.0101 -0.1655 0.3065 520.3116 0 0 0 0 0 0 0 0 0 0 0 0 198.96867 AuxInfo=1/0/N:5,4,6,3,1,2,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;/rC:;;;;;;;;;;;; 0.000000 1.406084 0.000000 2.447572 1.406048 0.000000 2.815100 2.424496 1.405573 0.000000 2.439959 2.803202 2.439914 1.405104 0.000000 1.405469 2.424421 2.815039 2.430624 1.405227 0.000000 1.101944 2.181049 3.445154 3.917039 3.440459 2.182140 0.000000 3.445233 2.181124 1.101957 2.182136 3.440347 3.916992 4.353319 0.000000 3.917630 3.422056 2.169673 1.102543 2.179499 3.432544 5.019563 2.504092 0.000000 3.438022 3.905237 3.438083 2.177986 1.102035 2.177973 4.350076 4.350078 2.513606 0.000000 2.169635 3.422035 3.917572 3.432476 2.179531 1.102545 2.504236 5.019519 4.347246 2.513414 0.000000 3.064750 2.117695 3.065204 4.387450 4.920897 4.387031 3.134802 3.135780 5.233744 6.022932 5.233234 0.000000 5.5865016 0.7359614 0.6502924 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 12 MxSgA2= 12. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 12 MxSgA2= 12. 1 -2.72478860e-01 4.72196116e-01 -9.41166352e-05 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 6 1 1 1 1 1 53 -0.008007582 -0.011762406 -0.000014516 0.000014507 -0.000535831 0.000094312 0.014149000 0.001629585 -0.000048772 0.001350483 0.005075450 0.000027744 -0.005262343 0.008945838 0.000010668 -0.005135214 0.001836672 -0.000056560 -0.000976277 -0.001747038 0.000006118 0.001960387 -0.000027650 -0.000000023 0.001828494 0.001031594 -0.000017115 -0.000887852 0.001580188 0.000007044 -0.001861260 -0.001104831 0.000005741 0.002827656 -0.004921571 -0.000014640 0.014149000 0.004160400 (Enter /opt/software/gaussian/g16/l716.exe) Closed 1 1 1 -527.938531564883 -527.938537631417 -0.000006066534 -527.938534831433 0.000002799984 -527.938541058763 -0.000006227330 -527.938541234746 -0.000000175983 -527.938541239329 -0.000000004582 -527.938541239634 -0.000000000305 -527.938541239660 -0.000000000026 -527.938541239662 -0.000000000002 -527.938541240 9 3.407785136893e+02 -1.861924460692e+03 6.435012187744e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 24159191040 LenX= 24117002127 LenY= 24116981237 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /opt/software/gaussian/g16/l716.exe) PT462S 2023-07-30T22:12:16.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H I 0.013772 -0.239529 0.013462 -0.028007 -0.030075 -0.027985 0.037751 0.037812 0.042771 0.039208 0.042721 0.098100 -0.00000 -10.15980 -6.78399 -4.82033 -4.80178 -4.80152 -1.86784 -1.86293 -1.86286 -1.84881 -1.84879 -0.86277 -0.75829 -0.74850 -0.66423 -0.60109 -0.57921 -0.50185 -0.44563 -0.43800 -0.41187 -0.38950 -0.36896 -0.33477 -0.31921 -0.27883 -0.25169 -0.24252 -0.22023 -0.04548 -0.03890 -0.03844 0.06124 0.09333 0.11371 0.12338 0.13737 0.14249 0.23378 0.23819 0.27322 0.27429 0.29714 0.36456 0.36891 0.38060 0.40815 0.40818 0.40999 0.42279 0.42462 0.42856 0.43907 0.46993 0.48821 0.49781 0.50872 0.56601 0.57440 0.60886 0.61218 0.64769 0.65207 0.67873 0.68641 0.68864 0.70095 0.70817 0.75567 0.76172 0.76333 0.77544 0.79563 0.85772 0.90887 0.92038 0.99140 1.10118 1.12537 1.18855 1.22379 1.25663 1.28824 1.31047 1.33084 1.34361 1.48995 1.56659 1.70087 1.70267 1.77186 1.77434 1.78605 1.79054 1.81182 1.85162 1.86281 1.90639 1.93441 1.99858 2.05310 2.07271 2.07895 2.09557 2.18969 2.22985 2.23949 2.28807 2.34495 2.36812 2.39131 2.42733 2.44282 2.44565 2.63070 2.70355 2.72365 2.73362 2.92071 2.92713 2.92797 2.97564 3.02304 3.17786 3.27020 3.33404 3.74495 18.68534 18.86329 19.26110 56.40187 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H I 0.015429 -0.245337 0.015292 -0.033969 -0.029695 -0.033975 0.042288 0.042309 0.046155 0.043018 0.046156 0.092327 -0.00000 -2.80809185e-01 4.86603588e-01 -4.06367132e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7137 1.2368 -0.0010 1.4280 -50.3716 -54.4664 -67.4089 -8.0394 0.0088 -0.0076 7.0441 2.9492 -9.9933 -8.0394 0.0088 -0.0076 857.9389 -180.5397 -0.1290 291.4382 -11.9883 -0.1114 362.4976 -80.7380 -0.0666 0.0458 -9857.4382 -1485.7619 -84.4443 910.0315 0.9565 1181.2960 0.1610 0.4083 0.3533 -1899.2346 -2077.2518 -325.7991 -0.2059 0.3274 521.7367 0 -527.9385412 2.446E-9 2.222E-4 5.2370934,2.1926599,-7.4297533,-5.9770639,0.006516,-0.0056181 C01 [X(C6H5I1)] -0.2808092 0.4866036 -0.0004064 0.000030888 -0.000344421 -0.000000969 -0.000502034 0.000798935 0.000007295 0.000284050 -0.000130599 -0.000004758 -0.000393038 -0.000117570 0.000000889 0.000080458 -0.000212305 0.000003342 0.000295821 0.000363188 -0.000004494 0.000105504 0.000112363 0.000000125 -0.000149007 -0.000052283 0.000000297 0.000032067 0.000022736 -0.000000774 0.000042596 -0.000057800 0.000000324 -0.000033635 -0.000021575 0.000000084 0.000206330 -0.000360669 -0.000001361 198.96867 AuxInfo=1/0/N:5,4,6,3,1,2,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;/rC:;;;;;;;;;;;; Gaussian 16 GINC-DEV1 QSB14101 iodobenzene ES64L-G16RevC.01 RMN15L def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 198.96867 AuxInfo=1/0/N:5,4,6,3,1,2,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12C3C3C3C3C3C3HHHHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;/rC:;;;;;;;;;;;; iodobenzene Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "PhI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 7 3 12 4 8 5 9 6 10 11 1.4061 1.4055 1.1019 1.406 2.1177 1.4056 1.102 1.4051 1.1025 1.4052 1.102 1.1025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 119.1532 120.3465 120.5003 121.0015 119.4829 119.5157 119.1544 120.3555 120.4901 120.4742 119.2883 120.2375 119.74 120.1358 120.1243 120.4767 119.2933 120.23 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 6 6 7 7 2 2 7 7 1 1 12 12 2 2 8 8 3 3 9 9 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 12 3 12 5 11 5 11 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 0.0029 179.9969 -179.9973 -0.0032 0.0013 179.9995 -179.9985 -0.0003 -0.0047 179.9974 -179.9988 0.0033 0.0024 -179.9989 -179.9997 -0.001 0.0017 179.9998 -179.997 0.0011 -0.0036 179.9982 179.9983 0.0002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.01671 0.01777 0.01880 0.02352 0.02420 0.02681 0.02848 0.02852 0.02935 0.10841 0.11244 0.11659 0.12368 0.12663 0.13672 0.16499 0.18715 0.19314 0.21779 0.31022 0.35956 0.36021 0.36199 0.36209 0.36396 0.42976 0.43099 0.48682 0.48794 0.52169 Angle between quadratic step and forces= 28.00 degrees. 1 2 0.00041998 0.00000026 0.00000018 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.65711 2.65595 2.08237 2.65705 4.00186 2.65615 2.08240 2.65526 2.08350 2.65549 2.08254 2.08351 2.07962 2.10044 2.10313 2.11187 2.08537 2.08594 2.07964 2.10060 2.10295 2.10267 2.08197 2.09854 2.08986 2.09676 2.09656 2.10271 2.08206 2.09841 0.00005 3.14154 -3.14155 -0.00006 0.00002 3.14158 -3.14157 -0.00001 -0.00008 3.14155 -3.14157 0.00006 0.00004 -3.14157 -3.14159 -0.00002 0.00003 3.14159 -3.14154 0.00002 -0.00006 3.14156 3.14156 0.00000 -0.00025 0.00000 -0.00015 -0.00022 0.00042 -0.00003 -0.00015 -0.00027 0.00004 -0.00031 -0.00007 0.00003 -0.00015 0.00003 0.00011 0.00019 -0.00009 -0.00010 -0.00015 0.00002 0.00013 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00070 0.00018 -0.00049 -0.00055 0.00324 0.00004 -0.00049 -0.00055 0.00013 -0.00070 -0.00019 0.00013 -0.00106 0.00024 0.00082 0.00152 -0.00072 -0.00081 -0.00107 0.00012 0.00095 0.00017 -0.00015 -0.00002 0.00028 -0.00020 -0.00008 0.00016 -0.00028 0.00013 -0.00005 0.00006 -0.00005 0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00008 0.00004 -0.00003 -0.00007 -0.00004 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00005 -0.00002 0.00006 0.00003 0.00003 -0.00000 -0.00070 0.00018 -0.00049 -0.00055 0.00324 0.00004 -0.00049 -0.00055 0.00013 -0.00070 -0.00019 0.00013 -0.00106 0.00024 0.00082 0.00152 -0.00072 -0.00081 -0.00107 0.00012 0.00095 0.00017 -0.00015 -0.00002 0.00028 -0.00020 -0.00008 0.00016 -0.00028 0.00013 -0.00005 0.00006 -0.00005 0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00008 0.00004 -0.00003 -0.00007 -0.00004 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00005 -0.00002 0.00006 0.00003 0.00003 -0.00000 2.65642 2.65613 2.08188 2.65649 4.00511 2.65619 2.08191 2.65471 2.08363 2.65479 2.08235 2.08363 2.07856 2.10068 2.10395 2.11340 2.08465 2.08514 2.07857 2.10072 2.10390 2.10284 2.08182 2.09852 2.09014 2.09657 2.09648 2.10287 2.08178 2.09853 0.00000 -3.14158 -3.14159 0.00001 -0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000109 0.001847 0.000420 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.591830e-06 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 7151 DFT=T Ex+Corr=MN15L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.406084 0.000000 2.447572 1.406048 0.000000 2.815100 2.424496 1.405573 0.000000 2.439959 2.803202 2.439914 1.405104 0.000000 1.405469 2.424421 2.815039 2.430624 1.405227 0.000000 1.101944 2.181049 3.445154 3.917039 3.440459 2.182140 0.000000 3.445233 2.181124 1.101957 2.182136 3.440347 3.916992 4.353319 0.000000 3.917630 3.422056 2.169673 1.102543 2.179499 3.432544 5.019563 2.504092 0.000000 3.438022 3.905237 3.438083 2.177986 1.102035 2.177973 4.350076 4.350078 2.513606 0.000000 2.169635 3.422035 3.917572 3.432476 2.179531 1.102545 2.504236 5.019519 4.347246 2.513414 0.000000 3.064750 2.117695 3.065204 4.387450 4.920897 4.387031 3.134802 3.135780 5.233744 6.022932 5.233234 0.000000 5.5865016 0.7359614 0.6502924 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -527.938541239662 -527.938541240 1 3.407785140399e+02 -1.861924460345e+03 6.435012180769e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 24159191040 LenX= 24117002127 LenY= 24116981237 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 3542 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=80777568. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 24159191040 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 8.63D-15 2.56D-09 XBig12= 1.89D+02 7.00D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.63D-15 2.56D-09 XBig12= 3.05D+01 1.49D+00. 36 vectors produced by pass 2 Test12= 8.63D-15 2.56D-09 XBig12= 3.70D-01 9.61D-02. 36 vectors produced by pass 3 Test12= 8.63D-15 2.56D-09 XBig12= 1.51D-03 6.66D-03. 36 vectors produced by pass 4 Test12= 8.63D-15 2.56D-09 XBig12= 2.70D-06 3.32D-04. 24 vectors produced by pass 5 Test12= 8.63D-15 2.56D-09 XBig12= 3.01D-09 8.32D-06. 5 vectors produced by pass 6 Test12= 8.63D-15 2.56D-09 XBig12= 2.52D-12 2.88D-07. 1 vectors produced by pass 7 Test12= 8.63D-15 2.56D-09 XBig12= 2.45D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 210 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.300 -20.146 122.544 0.034 -0.063 42.026 184.423 -28.142 216.973 0.059 -0.111 69.851 (Enter /opt/software/gaussian/g16/l716.exe) PT688.100S 2023-07-30T22:12:37.000 -10.15980 -6.78399 -4.82033 -4.80178 -4.80152 -1.86784 -1.86293 -1.86286 -1.84881 -1.84879 -0.86277 -0.75829 -0.74850 -0.66423 -0.60109 -0.57921 -0.50185 -0.44563 -0.43800 -0.41187 -0.38950 -0.36896 -0.33477 -0.31921 -0.27883 -0.25169 -0.24252 -0.22023 -0.04548 -0.03890 -0.03844 0.06124 0.09333 0.11371 0.12338 0.13737 0.14249 0.23378 0.23819 0.27322 0.27429 0.29714 0.36456 0.36891 0.38060 0.40815 0.40818 0.40999 0.42279 0.42462 0.42856 0.43907 0.46993 0.48821 0.49781 0.50872 0.56601 0.57440 0.60886 0.61218 0.64769 0.65207 0.67873 0.68641 0.68864 0.70095 0.70817 0.75567 0.76172 0.76333 0.77544 0.79563 0.85772 0.90887 0.92038 0.99140 1.10118 1.12537 1.18855 1.22379 1.25663 1.28824 1.31047 1.33084 1.34361 1.48995 1.56659 1.70087 1.70267 1.77186 1.77434 1.78605 1.79054 1.81182 1.85162 1.86281 1.90639 1.93441 1.99858 2.05310 2.07271 2.07895 2.09557 2.18969 2.22985 2.23949 2.28807 2.34495 2.36812 2.39131 2.42733 2.44282 2.44565 2.63070 2.70355 2.72365 2.73362 2.92071 2.92713 2.92797 2.97564 3.02304 3.17786 3.27020 3.33404 3.74495 18.68534 18.86329 19.26110 56.40187 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H I 0.015429 -0.245337 0.015292 -0.033969 -0.029695 -0.033975 0.042288 0.042309 0.046155 0.043018 0.046156 0.092327 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 C C C C C C I 0.057717 -0.245337 0.057602 0.012186 0.013323 0.012181 0.092327 0.00000 -2.80810081e-01 4.86602563e-01 -4.06387039e-04 9.92998792e+01 -2.01462564e+01 1.22543745e+02 3.38093678e-02 -6.25315097e-02 4.20258408e+01 -0.0004 -0.0003 -0.0001 2.9016 14.3822 20.2383 154.7418 225.6168 271.2941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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